methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate

C15H27IO3Si — CID 10001588

IUPACmethyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate
SMILESC=CC/C(=C(/I)[Si](C)(C)C)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H27IO3Si/c1-9-10-11(13(16)20(6,7)8)12(14(17)18-5)19-15(2,3)4/h9,12H,1,10H2,2-8H3/b13-11+
InChIKeyJSEVTGRKXKQFLQ-ACCUITESSA-N
MW410.37 g/mol
LogP4.49
Rot. Bonds6

About methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate

methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate (PubChem CID 10001588) has the molecular formula C15H27IO3Si and a molecular weight of 410.37 g/mol. Its IUPAC name is methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate.

Molecular Properties

Compound Namemethyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate
PubChem CID10001588
Molecular FormulaC15H27IO3Si
Molecular Weight410.37 g/mol
Exact Mass410.08
IUPAC Namemethyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate
SMILESC=CC/C(=C(/I)[Si](C)(C)C)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C15H27IO3Si/c1-9-10-11(13(16)20(6,7)8)12(14(17)18-5)19-15(2,3)4/h9,12H,1,10H2,2-8H3/b13-11+
InChIKeyJSEVTGRKXKQFLQ-ACCUITESSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate?
The IUPAC name of methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate (CID 10001588) is methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate.
What is the SMILES notation for methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate?
The canonical SMILES for methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate is C=CC/C(=C(/I)[Si](C)(C)C)C(OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate?
The InChIKey is JSEVTGRKXKQFLQ-ACCUITESSA-N. The full InChI is InChI=1S/C15H27IO3Si/c1-9-10-11(13(16)20(6,7)8)12(14(17)18-5)19-15(2,3)4/h9,12H,1,10H2,2-8H3/b13-11+.
What are the key properties of methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate?
methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate has a molecular weight of 410.37 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-[iodo(trimethylsilyl)methylidene]-2-[(2-methylpropan-2-yl)oxy]hex-5-enoate is sourced from PubChem (CID 10001588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).